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- W2390838696 abstract "Density functional theory(DFT)and slab model were employed to study the adsorption and decomposition of O2 on Pd2 @Au/Pd(100)surface.O2 with its O-O bond parallel to the surface,preferred the Pd-Pd bridge site.The mixing of O2 3σg and 1πu with Pd d states results in the electron transfer from O2 to Pd atoms,on the contrary,the interaction between O2 1πg and Pd d orbitals will cause charge flow from Pd to O2.In the end,each O atom will accept 0.22e.As a catalytic active center,the exposed Pd binary cluster will decompose O2.The possible decomposition path is the O-O bond breakage when it diffuses toward to the hollow site and then the O atoms experience a series diffusing process and finally anchored to the stable sites." @default.
- W2390838696 created "2016-06-24" @default.
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- W2390838696 date "2013-01-01" @default.
- W2390838696 modified "2023-09-24" @default.
- W2390838696 title "Theoretical Studies of O_2 Decomposition Mechanism on Pd_2 @Au/Pd(100)" @default.
- W2390838696 hasPublicationYear "2013" @default.
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